MMsINC Database Search


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MMsINC code: MMs00379961

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(CC(=O)N1CCOCC1)c1nc2c(cc1CC)cc1OCCOc1c2

InChI:

InChI=1/C19H22N2O4S/c1-2-13-9-14-10-16-17(25-8-7-24-16)11-15(14)20-19(13)26-12-18(22)21-3-5-23-6-4-21/h9-11H,2-8,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9071 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.58943	SlogP: 2.51927	Reactive groups: 0

Topological Properties
Globularity: 0.0299641	Sterimol/B1: 2.32366	Sterimol/B2: 2.52456	Sterimol/B3: 3.73904
Sterimol/B4: 10.6874	Sterimol/L: 17.7677

Surface and Volume Properties
Accessible surface: 634.81	Positive charged surface: 473.268	Negative charged surface: 155.574	Volume: 342.625
Hydrophobic surface: 507.993	Hydrophilic surface: 126.817

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.